Investigation on structural, electronic and magnetic properties of perovskites SrMO 3 (M = Mn and Co) via GGA and GGA + U methods

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

Formation enthalpies by mixing GGA and GGA + U calculations

Investigation of effect of magnetic ordering on structural and electronic properties of double perovskites Sr2BWO6 (B = Co, Ni, Cu) using ab initio method

Structural and electronic properties of double perovskites Sr2BWO6 (B = Co, Ni, Cu)  were studied  for each of three magnetic configurations nonmagnetic, ferromagnetic, and antiferromagnetic by using density functional theory in generalized gradient approximations (GGA) and strong correlation correction (GGA + U). Due to magnetic transition from antiferromagnetic to nonmagnetic phase, an electr...

Electronic charge transfer between ceria surfaces and gold adatoms: a GGA+U investigation.

We use density functional theory calculations with Hubbard corrections (DFT+U) to investigate electronic aspects of the interaction between ceria surfaces and gold atoms. Our results show that Au adatoms at the (111) surface of ceria can adopt Au(0), Au(+) or Au(-) electronic configurations depending on the adsorption site. The strongest adsorption sites are on top of the surface oxygen and in ...

Structural, electric, and magnetic properties of Mn perovskites

Recently, the interesting electric or magnetic properties such as high-Tc superconductivity and colossal magnetoresistance bring forth intense interests in transition metal oxides with perovskite structure in the field. Those interesting properties originate in the strong couplings among charge, spin, orbital, and lattice degrees of freedom. More various novel and complex phase transitions can ...